4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one

C24H34N3O3+ — CID 123483882

IUPAC4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one
SMILESCCC(C)CC1C(=O)NC(CC(C)C)C[N+]1(C)C(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C24H33N3O3/c1-6-17(4)13-21-22(28)25-19(12-16(2)3)14-27(21,5)24(29)20-15-30-23(26-20)18-10-8-7-9-11-18/h7-11,15-17,19,21H,6,12-14H2,1-5H3/p+1
InChIKeyPYMAZBIFOBOKRS-UHFFFAOYSA-O
MW412.55 g/mol
LogP4.28
Rot. Bonds7

About 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one

4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one (PubChem CID 123483882) has the molecular formula C24H34N3O3+ and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one
PubChem CID123483882
Molecular FormulaC24H34N3O3+
Molecular Weight412.55 g/mol
Exact Mass412.26
IUPAC Name4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one
SMILESCCC(C)CC1C(=O)NC(CC(C)C)C[N+]1(C)C(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C24H33N3O3/c1-6-17(4)13-21-22(28)25-19(12-16(2)3)14-27(21,5)24(29)20-15-30-23(26-20)18-10-8-7-9-11-18/h7-11,15-17,19,21H,6,12-14H2,1-5H3/p+1
InChIKeyPYMAZBIFOBOKRS-UHFFFAOYSA-O
XLogP4.28
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one?
The IUPAC name of 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one (CID 123483882) is 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one.
What is the SMILES notation for 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one?
The canonical SMILES for 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one is CCC(C)CC1C(=O)NC(CC(C)C)C[N+]1(C)C(=O)c1coc(-c2ccccc2)n1.
What is the InChIKey of 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one?
The InChIKey is PYMAZBIFOBOKRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O3/c1-6-17(4)13-21-22(28)25-19(12-16(2)3)14-27(21,5)24(29)20-15-30-23(26-20)18-10-8-7-9-11-18/h7-11,15-17,19,21H,6,12-14H2,1-5H3/p+1.
What are the key properties of 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one?
4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one has a molecular weight of 412.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylbutyl)-6-(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-4-ium-2-one is sourced from PubChem (CID 123483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).